[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate

C14H26O7 — CID 101017010

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H26O7/c1-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19-2)21-9/h9,11-14,16-18H,3-8H2,1-2H3/t9-,11+,12+,13-,14+/m1/s1
InChIKeyCLSHJORMXBKYFW-YTLQFRNZSA-N
MW306.36 g/mol
LogP-0.05
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate (PubChem CID 101017010) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
PubChem CID101017010
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H26O7/c1-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19-2)21-9/h9,11-14,16-18H,3-8H2,1-2H3/t9-,11+,12+,13-,14+/m1/s1
InChIKeyCLSHJORMXBKYFW-YTLQFRNZSA-N
XLogP-0.05
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate
CID 11726043

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate (CID 101017010) is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate is CCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate?
The InChIKey is CLSHJORMXBKYFW-YTLQFRNZSA-N. The full InChI is InChI=1S/C14H26O7/c1-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19-2)21-9/h9,11-14,16-18H,3-8H2,1-2H3/t9-,11+,12+,13-,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate?
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate has a molecular weight of 306.36 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate is sourced from PubChem (CID 101017010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).